N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 497209
• Molecular Formular: C13H19N5O3S
• Molecular Mass: 325.38666
• Monoisotopic Mass: 325.12086049
• SMILES: S(=O)(=O)(N1CC(CNc2c3c(onc3C)ncn2)CCC1)C
• Canonical SMILES: Cc1noc2c1c(NCC1CCCN(C1)S(=O)(=O)C)ncn2
• InChI: InChI=1S/C13H19N5O3S/c1-9-11-12(15-8-16-13(11)21-17-9)14-6-10-4-3-5-18(7-10)22(2,19)20/h8,10H,3-7H2,1-2H3,(H,14,15,16)
• InChIKey: QMSHBJDIYORKDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: 3-methyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}isoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.493498
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.75475806
• LogD (pH = 7.4): -0.7499384
• Log P: -0.7498766
• Molar Refractivity: 83.5859 cm^3
• Polarizability: 31.858276 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.63
• LOG S: -2.77
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 3